2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C16H17N3O2S4 — CID 7692137

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2csc(-c3ccc(OC)c(OC)c3)n2)s1
InChIInChI=1S/C16H17N3O2S4/c1-4-22-15-18-19-16(25-15)24-9-11-8-23-14(17-11)10-5-6-12(20-2)13(7-10)21-3/h5-8H,4,9H2,1-3H3
InChIKeyCRJMPBXXXPUZLT-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.08
Rot. Bonds8

About 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 7692137) has the molecular formula C16H17N3O2S4 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID7692137
Molecular FormulaC16H17N3O2S4
Molecular Weight411.60 g/mol
Exact Mass411.02
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2csc(-c3ccc(OC)c(OC)c3)n2)s1
InChIInChI=1S/C16H17N3O2S4/c1-4-22-15-18-19-16(25-15)24-9-11-8-23-14(17-11)10-5-6-12(20-2)13(7-10)21-3/h5-8H,4,9H2,1-3H3
InChIKeyCRJMPBXXXPUZLT-UHFFFAOYSA-N
XLogP5.08
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 7692137) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCc2csc(-c3ccc(OC)c(OC)c3)n2)s1.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is CRJMPBXXXPUZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S4/c1-4-22-15-18-19-16(25-15)24-9-11-8-23-14(17-11)10-5-6-12(20-2)13(7-10)21-3/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 411.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 7692137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).